(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C38H52O4 — CID 171344569

IUPAC(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccccc6C(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H52O4/c1-23(2)24-15-20-38(33(40)41)22-21-36(6)28(31(24)38)13-14-30-35(5)18-16-27(25-11-9-10-12-26(25)32(39)42-8)34(3,4)29(35)17-19-37(30,36)7/h9-12,16,24,28-31H,1,13-15,17-22H2,2-8H3,(H,40,41)/t24-,28+,29-,30+,31+,35-,36+,37+,38-/m0/s1
InChIKeyHAEPQWWHAPSIRE-MAONFTDCSA-N
MW572.83 g/mol
LogP9.21
Rot. Bonds4

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 171344569) has the molecular formula C38H52O4 and a molecular weight of 572.83 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

Compound Name(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
PubChem CID171344569
Molecular FormulaC38H52O4
Molecular Weight572.83 g/mol
Exact Mass572.39
IUPAC Name(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccccc6C(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H52O4/c1-23(2)24-15-20-38(33(40)41)22-21-36(6)28(31(24)38)13-14-30-35(5)18-16-27(25-11-9-10-12-26(25)32(39)42-8)34(3,4)29(35)17-19-37(30,36)7/h9-12,16,24,28-31H,1,13-15,17-22H2,2-8H3,(H,40,41)/t24-,28+,29-,30+,31+,35-,36+,37+,38-/m0/s1
InChIKeyHAEPQWWHAPSIRE-MAONFTDCSA-N
XLogP9.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.83
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 171344569) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid.
What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccccc6C(=O)OC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.
What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
The InChIKey is HAEPQWWHAPSIRE-MAONFTDCSA-N. The full InChI is InChI=1S/C38H52O4/c1-23(2)24-15-20-38(33(40)41)22-21-36(6)28(31(24)38)13-14-30-35(5)18-16-27(25-11-9-10-12-26(25)32(39)42-8)34(3,4)29(35)17-19-37(30,36)7/h9-12,16,24,28-31H,1,13-15,17-22H2,2-8H3,(H,40,41)/t24-,28+,29-,30+,31+,35-,36+,37+,38-/m0/s1.
What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid?
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 572.83 g/mol, XLogP of 9.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-(2-methoxycarbonylphenyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 171344569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).